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PUBCHEM-ZINC05759165

 MMsINC code: MMs03373164
Type: Neutral
Formula: C21H36N2O
SMILES:   OC(C(NCCCN1CCCCC1)CCC(C)C)c1ccccc1
InChI:   InChI=1/C21H36N2O/c1-18(2)12-13-20(21(24)19-10-5-3-6-11-19)22-14-9-17-23-15-7-4-8-16-23/h3,5-6,10-11,18,20-22,24H,4,7-9,12-17H2,1-2H3/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.532 g/mol  logS: -3.85129  SlogP: 4.0859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763877  Sterimol/B1: 3.32161  Sterimol/B2: 3.68554  Sterimol/B3: 4.05204
  Sterimol/B4: 10.6866  Sterimol/L: 17.2009 
 
 Surface and Volume Properties
  Accessible surface: 677.318  Positive charged surface: 503.223  Negative charged surface: 174.096  Volume: 373.375
  Hydrophobic surface: 600.861  Hydrophilic surface: 76.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03373165
PUBCHEM-ZINC05759165